[Pw_forum] why the value of 'total energy' within one scf cycle jumps significantly?
Yin Li
liyincumt at gmail.com
Sat Jun 6 19:06:48 CEST 2015
Dear QE developers,
I run a geometry optimization of my compound using QE. I employed norm-conserving pseudo potentials in this calculation. I found when the calculation went through the third scf cycle, the total energy jumped significantly and could not achieve convergence. But in the first two scf cycles, the total energy was very stable. I greatly appreciate your suggestion to improve this situation.
Thank you very much for your kind help in advance!
input
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
&CONTROL
title = 'data_7107445-arginine' ,
calculation = 'relax' ,
outdir = '/home/yinli/pwscf-calc/norm-conserving' ,
wfcdir = '/home/yinli/pwscf-calc/norm-conserving' ,
pseudo_dir = '/home/yinli/espresso-5.1.1/pseudo/' ,
prefix = 'data_7107445-arginine' ,
etot_conv_thr = 5.0d-7 ,
forc_conv_thr = 5.0d-4 ,
/
&SYSTEM
ibrav = -12,
celldm(1) = 18.437112,
celldm(2) = 1.64229,
celldm(3) = 0.571978,
celldm(5) = -0.1391731,
nat = 52,
ntyp = 4,
ecutwfc = 160 ,
/
&ELECTRONS
electron_maxstep = 200 ,
conv_thr = 1.0d-8 ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
H 1.00794 H.blyp-vbc.UPF
C 12.01070 C.blyp-mt.UPF
N 14.00670 N.blyp-mt.UPF
O 15.99940 O.blyp-mt.UPF
ATOMIC_POSITIONS alat
O 0.006300000 0.868200000 -0.013020000
O 0.227050000 0.848140000 0.009000000
C 0.113660000 0.830180000 0.075430000
N -0.033250000 0.760590000 0.333950000
H -0.054180000 0.815120000 0.399610000
H -0.037610000 0.717490000 0.457260000
H 0.174350000 0.773830000 0.406070000
C 0.106340000 0.762260000 0.263410000
H 0.213720000 0.684400000 0.060870000
H 0.164840000 0.638380000 0.288880000
C 0.137820000 0.678170000 0.157380000
H -0.057580000 0.626040000 0.098650000
H -0.031440000 0.691400000 -0.106990000
C 0.009770000 0.646120000 -0.002820000
C 0.050230000 0.574960000 -0.158890000
H 0.112570000 0.595930000 -0.268380000
H 0.097240000 0.531350000 -0.055010000
N -0.075080000 0.540090000 -0.301670000
H -0.166460000 0.552870000 -0.257220000
C -0.064600000 0.493230000 -0.493500000
N 0.058320000 0.475550000 -0.553220000
H 0.142080000 0.497130000 -0.455420000
H 0.065820000 0.440830000 -0.695370000
N -0.177240000 0.464120000 -0.625370000
H -0.268580000 0.477200000 -0.581240000
H -0.169570000 0.429410000 -0.767470000
O 0.463600000 -0.043890000 0.555130000
O 0.676180000 -0.009900000 0.529510000
C 0.549490000 -0.001970000 0.458450000
N 0.351640000 0.045210000 0.173950000
H 0.337800000 -0.009980000 0.098730000
H 0.317190000 0.088270000 0.055990000
H 0.551850000 0.048920000 0.119150000
C 0.499980000 0.058530000 0.254810000
H 0.616920000 0.152610000 0.434850000
H 0.513740000 0.185840000 0.206620000
C 0.523500000 0.147600000 0.345010000
H 0.326790000 0.177670000 0.413310000
H 0.412360000 0.124580000 0.626920000
C 0.417650000 0.169790000 0.510300000
C 0.461390000 0.250030000 0.645100000
H 0.550340000 0.241340000 0.747570000
H 0.470870000 0.294590000 0.528260000
N 0.356090000 0.273940000 0.797270000
H 0.266500000 0.245270000 0.778340000
C 0.384690000 0.331760000 0.966840000
N 0.285130000 0.362190000 1.078710000
H 0.189970000 0.342050000 1.036490000
H 0.306350000 0.404930000 1.204040000
N 0.512780000 0.359050000 1.024210000
H 0.586910000 0.336560000 0.941400000
H 0.533710000 0.401790000 1.149600000
K_POINTS automatic
1 1 2 0 0 0
output
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1st scf cycle
total energy = -444.47770127 Ry
total energy = -441.10569791 Ry
total energy = -446.68602825 Ry
total energy = -447.62548817 Ry
total energy = -448.15453672 Ry
total energy = -448.46833788 Ry
total energy = -448.61287829 Ry
total energy = -448.67285630 Ry
total energy = -448.69114667 Ry
total energy = -448.69770435 Ry
total energy = -448.70135093 Ry
total energy = -448.70226853 Ry
total energy = -448.70285701 Ry
total energy = -448.70298519 Ry
total energy = -448.70286927 Ry
total energy = -448.70303472 Ry
total energy = -448.70305341 Ry
total energy = -448.70306177 Ry
total energy = -448.70306603 Ry
total energy = -448.70306673 Ry
total energy = -448.70306716 Ry
total energy = -448.70306719 Ry
total energy = -448.70306726 Ry
total energy = -448.70306728 Ry
total energy = -448.70306728 Ry
total energy = -448.70306718 Ry
total energy = -448.70306728 Ry
! total energy = -448.70306728 Ry
2nd scf cycle
The total energy is the sum of the following terms:
total energy = 1602.57672833 Ry
total energy = -261.03039993 Ry
total energy = -400.86591140 Ry
total energy = -492.37764028 Ry
total energy = -531.70339919 Ry
total energy = -504.40776813 Ry
total energy = -490.10899369 Ry
total energy = -477.82852059 Ry
total energy = -470.48422261 Ry
total energy = -445.34876720 Ry
total energy = -449.45349758 Ry
total energy = -449.55291781 Ry
total energy = -449.40196579 Ry
total energy = -449.87915378 Ry
total energy = -450.01682354 Ry
total energy = -450.27164800 Ry
total energy = -450.24541938 Ry
total energy = -450.32092592 Ry
total energy = -450.31314769 Ry
total energy = -450.32636814 Ry
total energy = -450.32457469 Ry
total energy = -450.32850876 Ry
total energy = -450.32931802 Ry
total energy = -450.32968998 Ry
total energy = -450.32981075 Ry
total energy = -450.32987568 Ry
total energy = -450.32988962 Ry
total energy = -450.32990107 Ry
total energy = -450.32990215 Ry
total energy = -450.32990281 Ry
total energy = -450.32990318 Ry
total energy = -450.32990319 Ry
total energy = -450.32990330 Ry
total energy = -450.32990331 Ry
total energy = -450.32990332 Ry
total energy = -450.32990333 Ry
total energy = -450.32990333 Ry
! total energy = -450.32990333 Ry
3rd scf cycle
The total energy is the sum of the following terms:
total energy = 1127.40025953 Ry
total energy = -270.86466006 Ry
total energy = -367.65634264 Ry
total energy = -477.47919326 Ry
total energy = -508.03847905 Ry
total energy = -494.92529892 Ry
total energy = -471.95028668 Ry
total energy = -473.01270224 Ry
total energy = -464.52895034 Ry
total energy = -455.51329956 Ry
total energy = -467.52561861 Ry
total energy = -1360.44233044 Ry
total energy = -1469.89042473 Ry
total energy = -856.77211363 Ry
total energy = -12023.72150849 Ry
total energy = -17915.97548355 Ry
total energy = -77606.82756320 Ry
total energy = -42261.22295966 Ry
total energy = -836090.62830633 Ry
total energy = -115214.40657260 Ry
total energy = -732510.20012879 Ry
total energy =-7369029.88932775 Ry
total energy = -54608.47648575 Ry
total energy =-1341934.04893132 Ry
total energy = -145574.48920004 Ry
total energy = -164885.26726807 Ry
total energy = -97756.91241949 Ry
total energy = -867690.72077028 Ry
total energy = 1819916.49341458 Ry
total energy = -67633.18909003 Ry
total energy = -402823.51572617 Ry
total energy = 49301.28423335 Ry
total energy = -349936.48164395 Ry
total energy = -20753.07935822 Ry
total energy = 7160.61155428 Ry
total energy = -3602.60999725 Ry
total energy = -4118.80162131 Ry
total energy = -6427.01693171 Ry
total energy = -29417.47652887 Ry
total energy = -6155.86857951 Ry
total energy = -12862.43398660 Ry
total energy = 138138.85154563 Ry
total energy = -90324.12371857 Ry
total energy = -4282.21686040 Ry
total energy =-1262004.48729237 Ry
total energy = -14841.42259369 Ry
total energy = 73967.33011889 Ry
total energy = -57656.36027898 Ry
total energy = -150330.15459908 Ry
total energy = -316170.25157964 Ry
total energy = -143193.85853904 Ry
total energy =-1894060.44014357 Ry
total energy = -25727.90739678 Ry
total energy = -812915.07913064 Ry
total energy = -25767.03363674 Ry
total energy = 95108.46801647 Ry
total energy = -106636.42022006 Ry
total energy = -35525.11547877 Ry
total energy = 11837.96910624 Ry
total energy = 13449.30600193 Ry
total energy = 5843.85495556 Ry
total energy = 2841.84456624 Ry
total energy = -18383.84701528 Ry
total energy = -596888.03263347 Ry
total energy = -603820.52949019 Ry
total energy = -222463.38022556 Ry
total energy = 251594.42284418 Ry
total energy = -121114.52945457 Ry
total energy = -63201.34503495 Ry
total energy = -95968.85995367 Ry
total energy = -16770.72230086 Ry
total energy = -92607.36976327 Ry
total energy = -41713.30243789 Ry
total energy = -2430.23763788 Ry
total energy = 351737.36207456 Ry
total energy = -20182.46222984 Ry
total energy = -52071.64253800 Ry
total energy = -20916.07774523 Ry
total energy = -30413.01409531 Ry
total energy = -86681.50736032 Ry
total energy = -20422.65580019 Ry
total energy = -2427.53225565 Ry
total energy = 8793.62932173 Ry
total energy = -4555.10056547 Ry
total energy = -433193.61487450 Ry
total energy = 15908.91177033 Ry
total energy = -323.44335608 Ry
total energy = -50.87439070 Ry
total energy = 1521.22306377 Ry
total energy = -805.61684931 Ry
total energy = 3930.25664776 Ry
total energy = 4182.32222081 Ry
total energy = -135325.40328477 Ry
total energy = 10717.98974645 Ry
total energy = 2370.20150636 Ry
total energy = -56704.52411539 Ry
total energy =-4941737.50737528 Ry
total energy = -193679.01460175 Ry
total energy = -425612.89539264 Ry
total energy = -64835.97370133 Ry
total energy = -2951.17321221 Ry
total energy = -181731.79310192 Ry
total energy =-2193099.93202057 Ry
total energy =-1134382.06916727 Ry
total energy = 5793.49554942 Ry
total energy = -46848.43531190 Ry
total energy = 1461.85543606 Ry
total energy = -510293.26994786 Ry
total energy = -7975.78885604 Ry
total energy = -8725.22622145 Ry
total energy = -19644.28558532 Ry
total energy = 11940.18887031 Ry
total energy = 6457.06323516 Ry
total energy = 1103.92810436 Ry
total energy = 2893.50217431 Ry
total energy = -4525.42441239 Ry
total energy = -4955.24472070 Ry
total energy = -183165.02884820 Ry
total energy = -355423.61133821 Ry
total energy = -12741.87489097 Ry
total energy = -85989.04863948 Ry
total energy = 11631.49308038 Ry
total energy = -4965.18670947 Ry
total energy = 18123.33143406 Ry
total energy = 2115.29844343 Ry
total energy = -41960.94223872 Ry
total energy = -241604.19094563 Ry
total energy = 11312.34548313 Ry
total energy = 4463.25753562 Ry
total energy = 634.07472737 Ry
total energy = 402.16790639 Ry
total energy = 1245.68331418 Ry
total energy = -14347.14028587 Ry
total energy = -334228.09543986 Ry
total energy = -53650.11813230 Ry
total energy =-4650611.30012981 Ry
total energy = 3118.94652115 Ry
total energy = -19304.27980651 Ry
total energy = 2136.07330390 Ry
total energy = -38788.33233101 Ry
total energy = -497224.63738388 Ry
total energy = -68120.90604511 Ry
total energy = -36452.05101762 Ry
total energy = -31879.77151480 Ry
total energy = 1376.55686795 Ry
total energy = 6489.53519978 Ry
total energy = -23762.45836753 Ry
total energy =-3767201.60838266 Ry
total energy = -11910.13119023 Ry
total energy = 12936.82646959 Ry
total energy = 10971.51494429 Ry
total energy = -137408.01395323 Ry
total energy = -37638.68014813 Ry
total energy = 8082.49083028 Ry
total energy = -33678.23218483 Ry
total energy = -2791.18281730 Ry
total energy = 11727.74715037 Ry
total energy = 3326.05275710 Ry
total energy = 1921.35206389 Ry
total energy = 1041.10303674 Ry
total energy = 501.51144015 Ry
total energy = -2333.32260021 Ry
total energy = -60786.08221934 Ry
total energy =-1631407.70938908 Ry
total energy = -13614.46974812 Ry
total energy = -293.75121510 Ry
total energy = -59627.79266936 Ry
total energy = 11315.85754467 Ry
total energy = 490.28959605 Ry
total energy = -86.94797863 Ry
total energy = -538.69704750 Ry
total energy = -3968.51126309 Ry
total energy = 1359552.78652115 Ry
total energy = -453366.48247002 Ry
total energy = 5177.43771390 Ry
total energy = 2209.60726563 Ry
total energy = -309729.76688842 Ry
total energy = -69675.74528908 Ry
total energy =-1247259.23403397 Ry
total energy = 68454.72012497 Ry
total energy = -114487.22745002 Ry
total energy =-1178059.11137572 Ry
total energy = -748529.99354209 Ry
total energy = 10155.10016359 Ry
total energy = -152305.47205160 Ry
total energy = -83784.00019900 Ry
total energy = -207315.59322129 Ry
total energy = -60296.11405693 Ry
total energy = -18983.66628191 Ry
total energy = 10493.97850850 Ry
total energy = -3663.05131031 Ry
total energy = -25083.19846901 Ry
total energy = -15574.04140223 Ry
total energy = 112.58007596 Ry
total energy = -50125.83396695 Ry
total energy = 851.75937794 Ry
total energy = 3722.24654404 Ry
total energy = -214547.65101163 Ry
total energy = 505429.27447907 Ry
total energy = -23301.06842649 Ry
Dr. Yin Li
Research Associate
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
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